7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H34FN5O4 — CID 72544157

About 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 72544157) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 72544157
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(Cc5ccccc5)CC4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C30H34FN5O4/c31-25-16-23-26(36(22-6-7-22)19-24(29(23)38)30(39)40)17-27(25)34-12-14-35(15-13-34)28(37)20-33-10-8-32(9-11-33)18-21-4-2-1-3-5-21/h1-5,16-17,19,22H,6-15,18,20H2,(H,39,40)
• InChIKey: CQDLVNWOCGKGKI-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 72544157) is 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(Cc5ccccc5)CC4)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CQDLVNWOCGKGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c31-25-16-23-26(36(22-6-7-22)19-24(29(23)38)30(39)40)17-27(25)34-12-14-35(15-13-34)28(37)20-33-10-8-32(9-11-33)18-21-4-2-1-3-5-21/h1-5,16-17,19,22H,6-15,18,20H2,(H,39,40).

What are the key properties of 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.63 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 72544157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).